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Methyl (2E)-2-(4-nitrobenzylidene)-1'-methyl-5',6'-dihydro-1'H-spiro[1-benzothiophene-3,4'-pyridine]-3'-carboxylate

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

Methyl (2E)-2-(4-nitrobenzylidene)-1'-methyl-5',6'-dihydro-1'H-spiro[1-benzothiophene-3,4'-pyridine]-3'-carboxylate
SpectraBase Compound ID 8LltPQOnVWU
InChI InChI=1S/C22H20N2O4S/c1-23-12-11-22(18(14-23)21(25)28-2)17-5-3-4-6-19(17)29-20(22)13-15-7-9-16(10-8-15)24(26)27/h3-10,13-14H,11-12H2,1-2H3/b20-13+
InChIKey YBGIRLODGQJLEL-DEDYPNTBSA-N
Mol Weight 408.47 g/mol
Molecular Formula C22H20N2O4S
Exact Mass 408.114378 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CQCTWHEmxH
Name Methyl (2E)-2-(4-nitrobenzylidene)-1'-methyl-5',6'-dihydro-1'H-spiro[1-benzothiophene-3,4'-pyridine]-3'-carboxylate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 408.114378302 u
Formula C22H20N2O4S
InChI InChI=1S/C22H20N2O4S/c1-23-12-11-22(18(14-23)21(25)28-2)17-5-3-4-6-19(17)29-20(22)13-15-7-9-16(10-8-15)24(26)27/h3-10,13-14H,11-12H2,1-2H3/b20-13+
InChIKey YBGIRLODGQJLEL-DEDYPNTBSA-N
Molecular Weight 408.472 g/mol
SMILES C=1(C2(\C(SC=3C2=CC=CC3)=C/C2=CC=C(N(=O)=O)C=C2)CCN(C1)C)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932252